Semiempirical van der Waals interactions versusab initiononlocal correlation effects in the thiophene-Cu(111) system

Single Molecule Electronic Devices

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VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

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Density Functional Theoretical Study of Perfluoropentacene/Noble Metal Interfaces with van der Waals Corrections: Adsorption States and Vacuum Level Shifts

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Initial stage of adsorption of octithiophene molecules on Cu(111)

(2011) Toshiyuki Kakudate et al.   SURFACE SCIENCE

Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects

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Density functional theoretical study of pentacene/noble metal interfaces with van der Waals corrections: Vacuum level shifts and electronic structures

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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Control of molecule-based transport for future molecular devices

(2010) Silvia Karthäuser   JOURNAL OF PHYSICS-CONDENSED MATTER

Coherent electron–nuclear coupling in oligothiophene molecular wires

(2010) Jascha Repp et al.   Nature Physics

Structure and Energetics of Azobenzene on Ag(111): Benchmarking Semiempirical Dispersion Correction Approaches

(2010) G. Mercurio et al.   PHYSICAL REVIEW LETTERS

RPBE-vdW Description of Benzene Adsorption on Au(111)

(2010) Jess Wellendorff et al.   TOPICS IN CATALYSIS

JuNoLo – Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy

(2009) Predrag Lazić et al.   COMPUTER PHYSICS COMMUNICATIONS

A density functional for sparse matter

(2009) D C Langreth et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Rectification and stability of a single molecular diode with controlled orientation

(2009) Ismael Díez-Pérez et al.   Nature Chemistry

Mechanically controlled binary conductance switching of a single-molecule junction

(2009) Su Ying Quek et al.   Nature Nanotechnology

Molecular electronics with single molecules in solid-state devices

(2009) Kasper Moth-Poulsen et al.   Nature Nanotechnology

Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions

(2009) Erik R. McNellis et al.   PHYSICAL REVIEW B

Chemical versus van der Waals Interaction: The Role of the Heteroatom in the Flat Absorption of Aromatic MoleculesC6H6,C5NH5, andC4N2H4on the Cu(110) Surface

(2009) N. Atodiresei et al.   PHYSICAL REVIEW LETTERS

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

Energetic of molecular interface at metal-organic heterojunction: the case of thiophenethiolate chemisorbed on Au(111)

(2009) Francesco Buonocore et al.   THEORETICAL CHEMISTRY ACCOUNTS

Bottom-up organic integrated circuits

(2008) Edsger C. P. Smits et al.   NATURE

A systematic density functional study of ordered sulfur overlayers on Cu(111) and Ag(111): Influence of the adsorbate coverage

(2008) Marcos May et al.   SURFACE SCIENCE